#------------------------------------------------------------------------------ #$Date: 2022-01-07 00:38:38 +0200 (Fri, 07 Jan 2022) $ #$Revision: 271883 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/25/2022509.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2022509 loop_ _publ_author_name 'Zhao, Dan' 'An, Yanyan' 'Guo, Tingting' 'Yan, Juanzhi' 'Song, Danmei' _publ_section_title ; A three-dimensional manganese(II) coordination polymer with two functional properties: magnetism and photochemical detection ; _journal_coeditor_code EF3023 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 782 _journal_page_last 789 _journal_paper_doi 10.1107/S2053229621011797 _journal_volume 77 _journal_year 2021 _chemical_formula_iupac '[Mn (C11 H7 N6 O2) Cl (H2 O1)], H2 O1' _chemical_formula_moiety 'C11 H9 Cl Mn N6 O3, H2 O1' _chemical_formula_sum 'C11 H11 Cl Mn N6 O4' _chemical_formula_weight 381.65 _chemical_name_systematic 'Poly[aqua[\m~3~-2,5-bis(1H-1,2,4-triazol-1-yl)benzoato-\k^3^N^4^:N^4'^:O]chloridomanganese(II)] monohydrate]' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 92.816(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.0241(14) _cell_length_b 18.827(3) _cell_length_c 6.8810(11) _cell_measurement_reflns_used 6145 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 26.51 _cell_measurement_theta_min 2.85 _cell_volume 1426.4(4) _computing_cell_refinement ; SAINT (Bruker, 2012) ; _computing_data_collection ; APEX2 (Bruker, 2012) ; _computing_data_reduction ; SAINT (Bruker, 2012) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0665 _diffrn_reflns_av_unetI/netI 0.0684 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 17646 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.683 _diffrn_reflns_theta_min 2.847 _exptl_absorpt_coefficient_mu 1.144 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6854 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2001) ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.777 _exptl_crystal_description block _exptl_crystal_F_000 772 _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.330 _exptl_crystal_size_min 0.320 _refine_diff_density_max 0.438 _refine_diff_density_min -0.434 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 208 _refine_ls_number_reflns 3004 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.023 _refine_ls_R_factor_all 0.0936 _refine_ls_R_factor_gt 0.0484 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+1.9530P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0813 _refine_ls_wR_factor_ref 0.0942 _reflns_number_gt 2057 _reflns_number_total 3004 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ef3023sup1.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2022509 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.690 _shelx_estimated_absorpt_t_max 0.711 _shelx_hkl_file ; 0 0 1 -0.30 1.20 0 0 1 -1.80 1.90 0 0 -1 -1.30 1.50 0 0 -1 -0.20 1.80 0 0 -2 731.23 21.10 0 0 2 723.63 21.30 0 0 2 724.23 20.80 0 0 -2 697.23 21.10 0 0 2 734.13 21.50 0 0 -2 707.13 21.40 0 0 3 -3.20 5.10 0 0 3 1.90 4.40 0 0 3 0.00 4.50 0 0 -3 -8.10 3.40 0 0 -3 5.50 5.10 0 0 -3 0.20 5.20 0 0 4 749.23 27.90 0 0 4 723.83 28.60 0 0 -4 729.13 28.20 0 0 -4 717.13 26.70 0 0 4 679.83 27.50 0 0 -4 733.93 28.60 0 0 -5 -1.50 9.30 0 0 -5 -9.00 8.20 0 0 5 -4.70 10.90 0 0 5 15.80 10.50 0 0 -5 -1.60 7.60 0 0 -6 47.70 14.60 0 0 6 33.90 17.10 0 0 6 45.40 14.90 0 0 -6 31.90 13.70 0 0 -7 -16.40 16.10 0 0 7 -7.60 17.10 0 0 -7 4.60 17.40 0 0 -8 21.30 21.30 0 0 8 6.30 22.20 0 1 1 2993.60 60.69 0 1 -1 2967.50 60.99 0 1 -1 2899.81 60.69 0 -1 -1 3047.00 66.59 0 -1 1 2775.82 60.69 0 -1 -1 2960.40 60.89 0 -1 1 2976.10 60.69 0 1 2 6262.77 128.79 0 1 2 6326.67 128.99 0 1 -2 6486.45 129.59 0 1 -2 6285.07 128.69 0 1 -2 6221.78 129.79 0 1 2 6417.56 129.69 0 -1 2 6326.17 129.09 0 -1 2 6340.97 129.19 0 -1 -2 6398.06 128.99 0 -1 -2 6186.38 129.09 0 -1 2 6252.97 129.59 0 -1 -2 6347.77 129.99 0 1 3 457.55 18.80 0 1 -3 478.65 19.10 0 1 -3 442.96 19.20 0 1 3 450.65 18.30 0 1 -3 469.25 19.10 0 1 3 455.35 19.40 0 -1 3 467.35 18.20 0 -1 -3 468.65 18.90 0 -1 3 457.95 19.30 0 -1 3 450.55 18.70 0 -1 -3 450.15 18.70 0 1 4 307.17 18.00 0 1 4 291.97 17.40 0 1 -4 296.17 17.50 0 1 4 335.97 19.40 0 1 -4 302.47 18.90 0 1 -4 312.07 17.20 0 -1 -4 302.07 17.10 0 -1 4 296.87 18.00 0 -1 -4 306.57 18.80 0 -1 4 354.56 19.10 0 -1 -4 314.67 18.90 0 -1 4 305.07 19.40 0 1 5 16.50 11.40 0 1 -5 14.50 10.80 0 1 5 5.50 10.50 0 1 -5 14.90 9.10 0 1 -5 18.20 10.10 0 -1 -5 13.10 9.10 0 -1 5 21.30 10.30 0 -1 -5 4.70 8.60 0 -1 -5 -6.50 9.30 0 -1 5 -1.80 10.60 0 1 -6 65.99 15.90 0 1 6 66.49 16.10 0 1 -6 50.69 16.20 0 1 6 92.49 18.60 0 -1 -6 65.29 15.50 0 -1 -6 25.10 16.80 0 -1 -6 60.69 16.00 0 -1 6 32.70 14.00 0 -1 6 52.69 17.00 0 1 -7 57.79 18.50 0 1 -7 25.30 18.50 0 1 7 50.39 18.60 0 -1 7 41.10 17.80 0 -1 -7 36.80 14.80 0 -1 -7 27.80 17.60 0 1 8 28.10 23.80 0 1 -8 -10.60 22.30 0 -1 8 48.00 25.20 0 -1 -8 31.60 25.00 0 2 -1 77.99 5.30 0 2 -1 76.59 5.10 0 2 1 81.09 5.20 0 2 -1 80.39 5.00 0 2 1 75.69 5.90 0 2 1 83.89 4.70 0 -2 -1 78.99 4.90 0 -2 -1 80.89 5.00 0 -2 1 84.69 5.30 0 -2 -1 78.69 5.20 0 -2 1 83.59 5.00 0 -2 1 78.29 4.70 0 2 -2 1912.21 46.40 0 2 2 2009.50 46.00 0 2 2 1939.91 45.60 0 2 -2 1961.60 46.10 0 2 2 1908.01 45.30 0 -2 2 1973.10 45.80 0 -2 2 1951.10 46.20 0 -2 -2 1923.61 45.90 0 -2 2 1918.81 45.30 0 -2 -2 1957.40 45.70 0 -2 -2 1935.01 45.40 0 2 3 17.40 5.20 0 2 -3 22.50 6.50 0 2 -3 24.60 5.80 0 2 3 31.60 6.70 0 2 -3 27.00 6.70 0 2 3 34.50 8.70 0 -2 3 16.60 6.40 0 -2 -3 43.80 7.20 0 -2 -3 23.20 6.30 0 -2 3 23.30 6.60 0 -2 -3 58.49 10.80 0 -2 3 27.00 6.70 0 2 4 12.10 8.20 0 2 4 26.70 10.30 0 2 -4 22.60 7.30 0 2 4 29.00 9.00 0 2 -4 21.80 7.20 0 2 -4 31.30 8.50 0 -2 -4 39.00 9.20 0 -2 4 40.20 10.20 0 -2 -4 14.90 6.80 0 -2 4 30.40 8.80 0 2 5 -12.30 9.40 0 2 -5 5.00 11.00 0 2 -5 4.50 10.40 0 2 5 7.00 9.10 0 2 -5 9.00 8.40 0 -2 5 1.50 12.00 0 -2 -5 1.70 8.10 0 -2 5 10.10 10.50 0 -2 -5 3.60 10.30 0 -2 -5 0.90 10.00 0 2 6 242.38 21.10 0 2 -6 261.67 25.20 0 2 -6 258.57 25.00 0 2 6 260.37 28.70 0 -2 6 236.58 23.70 0 -2 -6 223.28 25.20 0 -2 6 207.78 22.70 0 -2 -6 240.58 20.90 0 2 7 25.60 14.50 0 2 -7 3.30 17.20 0 2 -7 22.40 14.90 0 -2 7 32.60 18.10 0 -2 -7 -1.60 16.10 0 -2 -7 27.30 18.00 0 2 8 30.40 17.90 0 2 -8 40.50 24.60 0 -2 -8 4.10 21.40 0 -2 8 4.80 18.20 0 3 0 -2.10 1.90 0 -3 0 -1.60 1.40 0 -3 0 2.80 2.00 0 3 1 2.40 2.10 0 3 -1 -0.20 2.70 0 3 1 -1.50 2.30 0 3 -1 0.70 2.50 0 3 -1 2.90 2.80 0 3 1 -0.70 3.00 0 -3 -1 2.00 2.20 0 -3 -1 1.90 2.30 0 -3 1 -0.50 2.20 0 -3 -1 0.70 2.10 0 -3 1 1.80 2.70 0 -3 1 0.70 2.90 0 3 -2 889.01 25.50 0 3 -2 926.11 25.30 0 3 -2 881.81 25.90 0 3 2 891.81 25.40 0 3 2 833.92 25.00 0 -3 2 884.71 25.80 0 -3 -2 903.71 25.50 0 -3 -2 895.61 25.60 0 -3 -2 902.01 25.50 0 -3 2 898.11 25.70 0 -3 2 886.41 25.30 0 3 -3 1035.30 32.40 0 3 3 998.30 31.00 0 3 -3 993.30 30.90 0 3 3 1021.80 31.60 0 3 3 1036.20 31.30 0 -3 3 1009.50 32.30 0 -3 -3 1042.80 31.70 0 -3 3 1012.30 31.90 0 -3 3 1035.80 31.30 0 -3 -3 1160.78 37.10 0 -3 -3 1022.90 31.90 0 3 -4 883.41 31.70 0 3 4 868.41 36.50 0 3 -4 874.51 32.50 0 3 -4 908.21 32.90 0 3 4 910.41 31.50 0 -3 4 944.81 33.00 0 -3 -4 899.51 31.40 0 -3 4 913.61 32.40 0 -3 -4 914.01 32.30 0 -3 -4 899.21 32.30 0 3 -5 31.30 12.70 0 3 -5 30.20 11.70 0 3 5 23.30 11.30 0 3 -5 47.50 12.90 0 3 5 16.20 12.50 0 -3 -5 29.10 11.40 0 -3 5 25.10 10.90 0 -3 5 9.60 11.50 0 -3 -5 40.10 12.90 0 -3 -5 19.00 10.90 0 3 6 229.88 24.00 0 3 -6 206.68 23.30 0 3 6 210.38 27.30 0 -3 -6 183.78 26.90 0 -3 -6 185.78 19.70 0 -3 6 267.07 28.50 0 -3 -6 242.58 23.60 0 -3 6 179.48 23.70 0 3 -7 61.99 18.30 0 3 7 45.10 20.30 0 -3 -7 43.10 19.20 0 -3 -7 75.09 19.90 0 -3 7 60.39 19.40 0 3 -8 0.90 21.40 0 -3 -8 11.50 23.40 0 -3 8 56.89 29.40 0 4 0 1479.25 35.10 0 4 0 1554.14 35.30 0 4 0 1531.35 34.00 0 -4 0 1572.64 34.10 0 -4 0 1523.35 35.20 0 -4 0 1490.15 35.20 0 4 1 140.99 7.60 0 4 -1 147.79 13.30 0 4 1 137.99 7.80 0 4 -1 142.29 8.00 0 4 1 146.49 7.50 0 4 -1 133.19 8.10 0 -4 -1 144.39 8.30 0 -4 -1 132.59 8.10 0 -4 1 135.29 7.80 0 -4 -1 139.19 7.50 0 -4 1 141.89 8.30 0 -4 1 138.79 8.00 0 4 2 40.00 7.00 0 4 -2 23.30 5.40 0 4 2 27.30 5.20 0 4 2 24.60 5.60 0 4 -2 23.80 5.70 0 4 -2 37.70 7.10 0 -4 -2 28.90 5.70 0 -4 -2 28.50 5.40 0 -4 -2 26.70 5.70 0 -4 2 27.00 5.80 0 -4 2 31.10 5.60 0 4 -3 578.34 23.10 0 4 3 579.74 22.00 0 4 3 591.34 22.70 0 4 -3 612.34 23.30 0 4 -3 604.04 22.60 0 4 3 584.94 22.40 0 -4 -3 577.64 21.90 0 -4 -3 576.64 22.10 0 -4 3 582.24 23.70 0 -4 3 562.04 22.90 0 4 -4 686.63 27.90 0 4 4 621.44 31.60 0 4 -4 656.43 27.20 0 4 -4 653.83 26.80 0 4 4 654.83 26.60 0 -4 -4 639.44 27.50 0 -4 4 674.23 27.60 0 -4 4 636.34 27.00 0 -4 -4 643.64 27.30 0 -4 -4 616.64 26.90 0 4 5 77.39 15.40 0 4 5 58.29 13.50 0 4 -5 81.49 13.30 0 4 -5 61.49 13.00 0 4 -5 91.29 17.30 0 -4 5 94.39 16.40 0 -4 -5 71.79 13.80 0 -4 -5 79.79 14.80 0 -4 -5 43.20 12.30 0 -4 5 70.49 14.90 0 4 -6 40.40 12.40 0 4 6 32.00 15.70 0 4 6 24.40 18.90 0 4 -6 54.49 13.40 0 -4 6 4.10 18.20 0 -4 -6 41.70 15.00 0 -4 -6 46.30 19.00 0 -4 -6 30.30 14.90 0 -4 6 35.20 15.00 0 4 7 25.20 18.10 0 4 -7 78.09 20.90 0 4 -7 9.60 17.00 0 -4 7 63.09 21.10 0 -4 -7 16.20 18.00 0 -4 -7 32.70 18.70 0 4 -8 13.30 22.90 0 -4 8 1.50 31.10 0 -4 -8 70.99 25.30 0 5 0 6.20 3.70 0 5 0 -6.10 6.10 0 5 0 -0.70 2.40 0 -5 0 2.70 3.70 0 -5 0 1.30 2.70 0 -5 0 -2.10 2.30 0 5 1 491.75 15.40 0 5 -1 473.55 16.30 0 5 -1 462.85 16.50 0 5 1 460.75 16.30 0 5 -1 444.86 15.40 0 -5 -1 454.25 16.00 0 -5 -1 472.05 16.20 0 -5 1 443.66 16.10 0 -5 1 470.55 16.00 0 -5 -1 449.86 15.20 0 -5 1 471.85 16.20 0 5 2 60.19 9.60 0 5 2 60.69 7.90 0 5 -2 58.29 8.40 0 5 -2 47.50 7.50 0 5 2 51.49 7.20 0 -5 -2 52.29 7.10 0 -5 2 49.00 8.10 0 -5 2 48.80 7.70 0 -5 -2 54.79 7.90 0 -5 -2 50.79 7.80 0 -5 2 54.29 8.20 0 5 -3 161.48 13.90 0 5 3 148.89 12.30 0 5 3 161.78 11.90 0 5 -3 150.78 12.70 0 5 3 168.68 13.10 0 5 -3 153.48 12.50 0 -5 3 161.78 12.80 0 -5 -3 158.08 15.10 0 -5 3 135.19 12.00 0 -5 -3 157.98 12.60 0 -5 3 161.38 12.10 0 -5 -3 138.29 12.20 0 5 -4 14.50 9.80 0 5 4 22.00 7.90 0 5 4 31.30 10.30 0 5 -4 21.10 9.20 0 5 -4 21.30 7.80 0 -5 -4 16.20 9.30 0 -5 4 37.10 10.60 0 -5 -4 20.40 9.00 0 -5 -4 22.20 8.60 0 -5 4 12.80 8.60 0 5 -5 39.90 14.00 0 5 5 16.70 9.90 0 5 -5 -16.40 9.00 0 5 5 -15.00 11.10 0 5 -5 -7.00 11.00 0 -5 -5 5.90 9.90 0 -5 5 -19.50 12.20 0 -5 -5 14.40 11.60 0 -5 -5 -6.60 10.80 0 -5 5 -5.50 10.70 0 5 -6 387.66 29.60 0 5 -6 410.76 30.80 0 5 6 361.16 29.00 0 -5 -6 377.76 29.00 0 -5 -6 387.16 27.50 0 -5 6 382.16 29.40 0 -5 6 433.76 33.30 0 5 -7 22.20 14.70 0 5 -7 -16.10 19.40 0 5 7 20.30 18.10 0 -5 -7 16.20 18.10 0 -5 7 39.20 19.60 0 -5 -7 44.50 18.60 0 5 -8 -21.50 23.50 0 -5 -8 43.40 19.10 0 -5 8 10.40 19.30 0 6 0 1084.09 27.70 0 6 0 1052.29 29.20 0 6 0 1084.39 29.30 0 -6 0 1087.99 29.20 0 -6 0 1078.19 29.50 0 -6 0 1099.09 28.20 0 6 1 216.78 11.50 0 6 -1 213.08 13.20 0 6 1 209.78 10.20 0 6 1 223.68 11.70 0 6 -1 215.58 11.10 0 6 -1 203.48 10.50 0 -6 1 210.58 11.90 0 -6 1 208.78 11.40 0 -6 -1 198.18 10.00 0 -6 -1 207.98 11.60 0 -6 -1 214.48 10.20 0 -6 1 201.68 11.20 0 -6 -1 208.08 11.50 0 6 2 100.59 9.70 0 6 -2 107.39 10.30 0 6 2 97.79 9.00 0 6 -2 109.49 9.70 0 6 2 118.99 10.80 0 6 -2 92.09 9.70 0 -6 2 107.99 9.10 0 -6 -2 98.69 10.90 0 -6 -2 109.99 10.40 0 -6 -2 112.19 10.30 0 -6 2 114.69 9.30 0 -6 2 117.69 11.00 0 6 -3 1029.00 32.40 0 6 -3 1024.10 33.20 0 6 3 1028.50 33.30 0 6 -3 975.20 33.00 0 6 3 1086.69 33.90 0 6 3 1022.90 32.30 0 -6 3 1030.20 33.40 0 -6 -3 1028.90 33.30 0 -6 3 1000.40 33.50 0 -6 -3 1071.49 33.40 0 -6 -3 1033.90 32.80 0 -6 3 1013.90 32.90 0 6 -4 313.47 19.00 0 6 -4 306.07 19.30 0 6 4 326.07 20.50 0 6 4 318.37 21.10 0 6 -4 337.87 21.40 0 -6 -4 306.17 19.90 0 -6 -4 321.27 18.80 0 -6 4 331.47 21.90 0 -6 4 348.57 20.60 0 -6 -4 336.07 19.30 0 6 -5 384.16 25.80 0 6 -5 374.16 26.00 0 6 5 433.46 27.40 0 6 5 401.06 23.90 0 6 -5 465.35 28.10 0 -6 -5 397.96 24.10 0 -6 5 423.16 28.10 0 -6 -5 410.76 26.20 0 -6 5 381.26 25.40 0 -6 -5 405.46 26.00 0 6 6 20.00 15.50 0 6 -6 -4.40 15.10 0 -6 -6 14.40 15.60 0 -6 6 34.10 14.30 0 -6 -6 -4.90 18.20 0 -6 6 27.30 18.20 0 -6 -6 10.70 13.60 0 6 -7 108.89 23.50 0 6 -7 115.49 23.10 0 6 7 111.89 21.30 0 -6 -7 69.89 21.50 0 -6 7 110.79 23.00 0 -6 -7 128.39 23.70 0 -6 8 65.09 26.90 0 -6 -8 44.10 25.00 0 7 0 -2.20 4.30 0 7 0 -2.40 3.30 0 7 0 0.60 3.20 0 -7 0 -0.30 4.30 0 -7 0 2.00 3.40 0 -7 0 1.30 4.10 0 7 1 35.50 6.40 0 7 1 35.20 6.10 0 7 -1 23.90 5.70 0 7 -1 41.40 7.90 0 7 -1 55.99 7.70 0 7 1 26.70 5.60 0 -7 1 24.60 5.70 0 -7 -1 57.89 8.20 0 -7 -1 39.10 7.60 0 -7 1 28.80 6.00 0 -7 1 30.80 6.80 0 -7 -1 32.40 5.90 0 -7 -1 33.10 5.80 0 7 -2 286.37 14.80 0 7 -2 259.47 15.30 0 7 -2 253.27 14.90 0 7 2 274.27 14.20 0 7 2 277.07 14.00 0 7 2 281.07 15.60 0 -7 -2 270.17 14.60 0 -7 -2 266.37 13.60 0 -7 -2 248.98 18.00 0 -7 2 280.87 15.20 0 -7 2 310.57 16.70 0 -7 2 276.97 18.50 0 7 -3 250.47 15.90 0 7 3 221.68 15.50 0 7 3 231.68 16.60 0 7 -3 232.48 15.70 0 7 -3 257.37 16.90 0 7 3 236.08 16.50 0 -7 -3 254.87 15.40 0 -7 -3 250.57 17.40 0 -7 3 224.18 16.90 0 -7 3 243.88 16.40 0 -7 3 239.58 15.80 0 -7 -3 235.78 16.10 0 7 4 124.69 13.90 0 7 -4 155.08 18.00 0 7 -4 140.69 16.30 0 7 4 178.18 17.10 0 7 -4 138.69 17.50 0 -7 -4 162.98 17.60 0 -7 -4 155.78 16.60 0 -7 4 111.59 14.90 0 -7 -4 115.09 15.40 0 -7 4 156.78 18.20 0 7 -5 181.88 20.90 0 7 5 179.08 21.60 0 7 -5 225.48 23.10 0 7 5 211.68 24.90 0 -7 5 212.28 21.60 0 -7 -5 206.58 21.00 0 -7 -5 167.38 21.30 0 -7 5 194.48 24.60 0 -7 -5 216.68 23.70 0 7 -6 402.66 30.80 0 7 6 450.55 28.60 0 7 -6 425.66 32.40 0 -7 -6 383.26 29.80 0 -7 -6 448.76 31.10 0 -7 6 466.85 32.30 0 7 -7 20.30 15.60 0 7 7 26.80 20.90 0 -7 -7 -4.20 16.80 0 -7 -7 20.70 21.00 0 -7 7 68.99 21.90 0 7 -8 1.60 24.80 0 -7 8 27.50 25.30 0 -7 -8 -37.70 23.40 0 8 0 1485.15 37.80 0 8 0 1508.55 40.00 0 8 0 1519.85 40.30 0 -8 0 1497.15 40.10 0 -8 0 1457.95 40.20 0 -8 0 1544.85 38.60 0 -8 0 1498.35 38.10 0 8 -1 159.18 11.20 0 8 -1 176.38 12.60 0 8 1 170.08 12.20 0 8 1 162.58 12.20 0 8 1 157.88 10.10 0 8 -1 167.18 12.60 0 -8 1 187.38 12.10 0 -8 1 189.18 11.60 0 -8 -1 182.58 10.70 0 -8 -1 183.58 12.80 0 -8 -1 186.88 11.50 0 -8 -1 156.98 12.40 0 8 2 24.10 7.60 0 8 -2 26.20 6.30 0 8 -2 22.00 7.80 0 8 2 31.30 6.90 0 8 2 24.50 7.90 0 8 -2 27.00 7.40 0 -8 -2 29.00 7.40 0 -8 2 28.30 8.10 0 -8 2 19.00 7.30 0 -8 -2 23.80 8.10 0 -8 -2 28.10 7.40 0 -8 2 33.60 9.10 0 8 3 115.59 14.60 0 8 3 111.39 13.00 0 8 -3 98.99 13.80 0 8 -3 100.09 13.60 0 8 3 112.59 13.80 0 8 -3 99.89 12.50 0 -8 3 104.99 15.30 0 -8 3 120.19 13.80 0 -8 3 112.79 12.40 0 -8 -3 124.99 12.30 0 -8 -3 117.69 12.10 0 -8 -3 126.89 13.70 0 8 4 47.50 11.50 0 8 -4 23.80 10.70 0 8 -4 52.99 12.50 0 8 4 31.30 11.80 0 8 -4 29.10 12.20 0 -8 4 23.70 11.90 0 -8 -4 29.20 10.40 0 -8 -4 47.60 11.80 0 -8 -4 32.70 12.70 0 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58.29 13.90 0 12 -2 90.39 15.60 0 12 -2 55.99 11.80 0 12 -2 52.29 10.50 0 12 2 54.19 12.80 0 -12 2 54.19 14.00 0 -12 -2 68.79 13.00 0 -12 -2 49.40 11.80 0 -12 -2 76.59 14.30 0 -12 -2 71.49 11.70 0 -12 2 52.69 10.00 0 -12 2 63.59 14.60 0 12 3 1.40 12.40 0 12 3 16.90 14.20 0 12 -3 11.50 9.30 0 12 -3 3.40 9.50 0 -12 3 -0.10 11.20 0 -12 -3 -0.50 11.10 0 -12 3 -10.70 9.00 0 -12 -3 -3.80 12.20 0 -12 -3 1.00 9.10 0 12 -4 -9.50 11.40 0 12 4 -2.20 12.90 0 12 -4 6.10 13.60 0 -12 -4 -5.80 16.00 0 -12 4 35.50 14.00 0 -12 -4 8.00 10.90 0 -12 -4 10.80 12.30 0 12 -5 97.29 23.40 0 12 -5 115.39 20.60 0 12 5 152.98 24.70 0 -12 5 91.79 19.10 0 -12 -5 129.99 23.30 0 -12 -5 143.79 23.40 0 12 -6 12.70 18.30 0 12 6 9.00 19.50 0 -12 6 4.50 20.10 0 -12 -6 -5.60 17.40 0 -12 -6 34.40 19.60 0 12 -7 -12.20 20.90 0 -12 7 -14.10 21.60 0 -12 -7 -49.30 20.90 0 13 0 0.60 6.60 0 13 0 20.50 11.30 0 13 0 3.30 10.00 0 -13 0 -7.60 6.90 0 -13 0 -5.70 7.70 0 -13 0 3.40 12.40 0 -13 0 1.80 6.60 0 13 -1 559.14 27.90 0 13 -1 513.25 25.10 0 13 1 517.55 28.00 0 13 -1 550.34 24.20 0 13 1 519.35 27.20 0 -13 1 492.05 33.40 0 -13 -1 568.24 28.40 0 -13 -1 552.94 27.20 0 -13 -1 494.15 23.60 0 -13 -1 546.85 25.40 0 -13 1 516.65 24.70 0 -13 1 522.35 26.30 0 13 2 232.48 18.50 0 13 -2 240.08 18.00 0 13 -2 246.18 22.90 0 13 -2 291.97 22.20 0 13 2 230.38 22.00 0 -13 2 241.98 23.50 0 -13 -2 252.37 17.70 0 -13 -2 222.48 21.10 0 -13 -2 276.97 21.20 0 -13 2 243.08 20.70 0 -13 -2 266.17 22.00 0 13 -3 41.90 12.40 0 13 -3 49.99 15.20 0 13 3 58.79 14.40 0 -13 -3 25.10 12.90 0 -13 -3 58.09 15.90 0 -13 3 21.50 12.80 0 -13 3 55.69 16.90 0 -13 -3 43.70 12.20 0 13 4 157.28 23.30 0 13 -4 190.78 25.00 0 13 -4 250.87 23.30 0 -13 -4 243.88 24.40 0 -13 -4 177.68 26.70 0 -13 -4 218.48 22.80 0 13 -5 25.70 18.30 0 13 -5 -6.10 14.40 0 13 5 33.80 18.50 0 -13 5 -11.70 16.30 0 -13 -5 -13.50 14.60 0 13 -6 -9.40 19.30 0 -13 -6 55.39 20.60 0 -13 6 13.40 27.50 0 -13 -6 25.50 19.40 0 13 -7 27.90 26.40 0 -13 -7 -11.70 22.70 0 14 0 443.76 26.80 0 14 0 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656.83 19.20 10 1 -1 606.14 18.50 10 -1 -1 633.44 28.60 10 1 0 83.59 16.00 10 1 0 100.09 6.50 10 1 0 84.49 15.90 10 1 0 88.99 6.40 10 -1 0 135.69 15.90 10 1 1 207.68 21.30 10 1 1 184.58 9.70 10 1 1 174.78 18.90 10 1 1 173.78 9.70 -10 1 -1 181.08 19.90 -10 -1 -1 195.18 18.80 10 -1 1 148.39 19.80 10 1 2 110.69 12.30 10 1 2 83.09 11.50 -10 1 -2 155.78 20.40 10 1 2 133.79 17.30 10 -1 2 122.89 9.40 -10 -1 -2 128.69 17.70 10 -1 2 132.09 11.40 10 1 3 326.37 20.00 10 1 3 331.47 21.60 -10 1 -3 307.47 27.80 10 -1 3 312.37 18.10 10 -1 3 302.37 18.80 -10 -1 -3 303.47 25.00 -10 1 -4 35.90 18.50 10 1 4 -0.10 12.00 -10 -1 -4 -12.80 16.00 10 -1 4 3.10 12.50 10 1 5 13.30 16.00 -10 1 -5 32.10 22.10 -10 -1 -5 4.10 17.60 10 -1 5 -1.90 15.70 10 2 -6 -8.30 23.40 10 2 -6 -20.30 22.40 10 -2 -6 25.30 25.30 10 -2 -6 -27.40 21.00 10 2 -5 3.60 18.70 10 2 -5 51.39 16.90 10 -2 -5 12.60 16.10 10 -2 -5 37.40 21.10 10 2 -4 173.78 25.90 10 2 -4 114.99 18.70 10 -2 -4 120.89 20.20 10 -2 -4 132.59 23.80 10 2 -3 42.90 14.00 10 2 -3 33.40 11.40 10 2 -3 35.30 11.40 10 -2 -3 47.70 16.30 10 -2 -3 23.40 9.70 10 -2 -3 53.99 10.30 10 2 -2 67.59 10.70 10 2 -2 60.19 9.80 10 2 -2 65.79 13.90 10 -2 -2 71.49 10.60 10 -2 -2 70.49 16.20 10 -2 -2 70.49 8.40 10 2 -1 6.00 7.30 10 2 -1 25.80 12.40 10 2 -1 23.20 6.70 10 2 -1 23.00 10.00 10 -2 -1 6.30 10.40 10 2 0 218.18 20.90 10 2 0 195.98 16.60 10 2 0 227.58 11.20 10 2 0 220.68 11.60 10 -2 0 207.48 18.60 10 2 1 28.50 6.80 10 2 1 19.10 9.60 -10 2 -1 30.00 12.00 10 2 1 17.40 13.00 10 -2 1 23.10 12.80 -10 -2 -1 35.30 10.10 10 2 2 -0.80 7.40 10 2 2 20.50 10.90 -10 2 -2 17.80 13.80 10 2 2 -2.40 8.10 -10 -2 -2 1.20 10.50 10 -2 2 -5.50 3.40 10 -2 2 -10.80 5.60 10 2 3 116.19 18.30 10 2 3 125.79 17.00 -10 2 -3 117.59 20.20 10 -2 3 121.19 13.90 10 -2 3 119.89 14.70 -10 -2 -3 130.89 19.80 10 2 4 9.90 12.70 -10 2 -4 65.99 23.20 -10 -2 -4 2.80 15.80 10 -2 4 23.90 11.90 10 2 5 50.19 17.00 -10 2 -5 26.50 21.10 10 -2 5 60.49 17.40 10 3 -6 45.00 23.00 10 3 -6 9.10 19.10 10 -3 -6 32.40 20.30 10 -3 -6 35.90 24.90 10 3 -5 -1.20 16.30 10 3 -5 3.80 20.90 10 -3 -5 7.30 19.70 10 -3 -5 1.40 13.90 10 3 -4 -1.60 15.60 10 3 -4 -2.10 14.10 10 -3 -4 -12.40 11.10 10 -3 -4 -22.90 17.80 10 3 -3 12.40 13.60 10 3 -3 0.90 11.90 10 3 -3 11.30 10.10 10 -3 -3 -5.40 14.10 10 -3 -3 -6.60 8.30 10 -3 -3 -18.70 8.40 10 3 -2 16.80 11.00 10 3 -2 13.70 9.50 10 3 -2 36.00 10.00 10 -3 -2 22.20 6.20 10 -3 -2 32.10 15.50 10 -3 -2 17.70 4.80 10 3 -1 32.60 8.10 10 3 -1 27.10 10.40 10 3 -1 24.80 8.60 10 3 -1 41.30 13.50 10 -3 -1 23.80 11.60 10 3 0 151.78 12.50 10 3 0 191.48 21.50 10 3 0 140.19 14.70 10 -3 0 112.89 17.10 -10 3 -1 -5.80 10.80 10 3 1 -4.60 7.10 10 3 1 -5.80 7.40 10 3 1 3.80 8.90 10 -3 1 4.90 12.20 10 3 2 8.00 9.40 10 3 2 -2.90 8.30 10 3 2 36.40 11.20 -10 3 -2 9.10 12.00 -10 -3 -2 15.90 10.40 10 3 3 299.87 22.80 10 3 3 269.17 20.30 -10 3 -3 284.07 26.90 10 -3 3 305.77 16.00 10 -3 3 298.47 17.00 -10 -3 -3 302.37 22.60 10 3 4 -13.10 12.90 -10 3 -4 22.40 20.20 10 -3 4 9.20 11.30 -10 -3 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20.40 11.60 10 -4 3 27.80 8.30 10 -4 3 45.60 9.50 -10 4 -4 19.20 18.90 10 4 4 14.10 14.00 10 -4 4 35.90 11.80 -10 -4 -4 14.30 14.60 10 4 5 -29.90 17.40 -10 4 -5 -11.90 21.70 10 -4 5 46.60 15.90 10 5 -6 45.90 23.20 10 5 -6 6.90 25.80 10 -5 -6 53.79 28.60 10 -5 -6 -0.10 23.30 10 5 -5 36.60 20.70 10 5 -5 59.99 19.40 10 -5 -5 44.30 16.80 10 -5 -5 30.40 21.80 10 5 -4 74.09 18.00 10 5 -4 105.99 20.30 10 -5 -4 135.69 18.80 10 -5 -4 99.49 21.50 10 5 -3 4.50 13.90 10 5 -3 19.30 11.90 10 -5 -3 17.00 9.40 10 -5 -3 8.40 15.40 10 -5 -3 19.40 9.30 10 5 -2 114.39 17.30 10 5 -2 118.09 19.00 10 5 -2 103.59 16.90 10 -5 -2 114.39 20.90 10 -5 -2 128.29 7.10 10 5 -1 360.16 20.80 10 5 -1 328.47 20.20 -10 -5 1 319.17 20.70 10 -5 -1 339.77 25.80 10 5 0 81.29 11.10 10 5 0 84.39 14.60 10 5 0 86.69 12.30 10 -5 0 83.49 16.50 10 5 1 322.77 18.40 -10 5 -1 276.27 23.60 10 5 1 287.37 20.10 10 5 1 300.77 15.60 10 -5 1 285.77 25.20 10 5 2 97.09 15.90 10 5 2 109.29 14.50 10 5 2 100.69 17.90 -10 5 -2 85.99 19.70 -10 -5 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11.40 11 4 -2 47.80 11.90 11 -4 -2 25.90 15.50 11 4 -1 33.00 11.80 11 4 -1 20.20 9.60 11 4 -1 5.70 9.80 11 -4 -1 1.40 15.90 11 4 0 119.09 14.00 11 4 0 131.09 25.60 11 4 0 69.49 13.40 11 -4 0 112.19 20.40 11 4 1 -5.10 8.70 11 4 1 1.10 9.10 -11 4 -1 35.80 17.90 11 -4 1 7.50 15.10 11 4 2 12.30 11.10 -11 4 -2 14.40 17.50 11 4 2 4.00 9.80 11 -4 2 8.10 15.70 -11 4 -3 106.19 21.60 11 4 3 101.89 19.10 11 -4 3 103.89 10.80 11 -4 3 105.49 12.10 -11 4 -4 -0.80 19.60 11 4 4 4.30 14.30 11 -4 4 -0.60 11.20 11 5 -5 -41.50 19.30 11 -5 -5 18.40 23.30 11 -5 -5 -8.70 15.60 11 5 -4 2.00 16.00 11 -5 -4 21.30 19.80 11 -5 -4 -4.80 12.70 11 5 -3 33.30 13.70 11 -5 -3 44.40 19.10 11 -5 -3 24.10 9.30 11 -5 -3 36.80 9.20 11 5 -2 30.80 13.00 11 5 -2 11.00 11.10 11 -5 -2 31.20 16.00 11 5 -1 1.90 11.30 11 5 -1 -5.70 9.30 11 -5 -1 19.60 15.40 11 5 0 4.30 8.80 11 5 0 14.70 10.30 11 -5 0 6.10 14.50 -11 5 -1 42.10 16.50 11 5 1 61.99 12.30 11 5 1 43.20 10.90 11 -5 1 34.30 17.10 -11 5 -2 49.20 19.90 11 5 2 18.60 11.50 11 5 2 48.60 14.50 11 -5 2 72.29 20.30 -11 5 -3 15.70 21.00 11 5 3 33.80 14.10 11 -5 3 38.20 6.70 11 -5 3 27.30 6.20 -11 5 -4 120.19 26.20 11 5 4 82.59 17.80 11 -5 4 54.29 13.70 11 -6 -5 103.49 28.70 11 -6 -5 141.29 26.10 11 6 -4 -14.30 15.90 11 -6 -4 -6.30 20.10 11 -6 -4 17.20 12.60 11 6 -3 60.29 15.60 11 -6 -3 109.89 23.70 11 -6 -3 56.69 10.10 11 6 -2 50.99 13.80 11 -6 -2 61.19 19.00 11 6 -1 1.10 11.90 11 6 -1 11.10 11.40 11 -6 -1 40.50 16.70 11 6 0 26.70 11.30 11 6 0 13.50 12.20 11 -6 0 -5.30 16.80 -11 6 -1 41.10 16.70 11 6 1 18.80 12.10 11 6 1 20.80 11.00 11 -6 1 -1.80 17.80 -11 6 -2 14.30 17.30 11 6 2 -14.60 10.50 11 -6 2 36.80 17.30 -11 6 -3 82.49 21.60 11 6 3 89.59 16.50 11 -6 3 79.79 8.10 11 -6 3 94.69 8.80 -11 6 -4 -20.40 24.70 11 6 4 -11.60 14.90 11 -6 4 4.30 11.60 11 7 -4 43.70 17.70 11 -7 -4 -5.50 22.40 11 -7 -4 1.40 12.40 11 7 -3 24.70 14.50 11 -7 -3 -4.80 10.00 11 -7 -3 6.00 19.40 11 -7 -3 11.90 8.80 11 7 -2 108.89 18.70 11 -7 -2 89.49 22.80 11 7 -1 0.40 12.40 11 -7 -1 5.30 16.70 11 7 0 100.59 18.40 11 -7 0 102.49 21.20 11 7 1 26.50 12.00 -11 7 -1 44.00 21.10 11 -7 1 -10.10 17.50 11 7 2 38.40 14.50 -11 7 -2 82.99 21.00 11 -7 2 85.99 19.90 -11 7 -3 -10.90 21.90 11 7 3 0.60 14.70 11 -7 3 2.70 5.60 11 -7 3 12.90 5.60 -11 7 -4 32.40 25.80 11 7 4 18.70 19.40 11 -7 4 25.90 12.70 11 8 -4 22.20 18.10 11 -8 -4 -14.00 23.20 11 8 -3 73.09 18.60 11 -8 -3 48.20 22.00 11 -8 -3 45.80 10.00 11 8 -2 35.40 13.30 11 -8 -2 2.20 18.60 11 8 -1 79.49 15.80 11 -8 -1 65.99 21.40 11 8 0 3.70 12.40 11 -8 0 1.10 16.90 11 8 1 2.30 12.50 -11 8 -1 2.00 20.00 11 -8 1 -21.70 20.90 11 8 2 -9.90 13.80 -11 8 -2 1.20 18.60 11 -8 2 26.10 18.80 -11 8 -3 202.88 32.30 11 8 3 181.18 26.20 11 -8 3 145.99 10.40 11 -8 3 145.19 10.10 -11 8 -4 -6.70 24.10 11 8 4 -12.70 18.80 11 -8 4 -8.60 12.00 11 9 -4 2.10 17.60 11 -9 -4 -18.90 22.90 11 9 -3 103.99 20.90 11 -9 -3 136.29 26.20 11 9 -2 50.09 16.70 11 -9 -2 65.09 21.90 11 9 -1 15.10 13.40 11 -9 -1 16.90 18.70 11 9 0 10.70 12.70 11 -9 0 -6.00 18.20 11 9 1 64.19 16.20 -11 9 -1 96.89 23.10 11 -9 1 56.09 21.50 11 9 2 62.19 16.30 -11 9 -2 55.49 22.70 11 -9 2 68.59 21.80 11 9 3 47.60 18.80 -11 9 -3 69.29 25.00 11 -9 3 33.90 7.40 11 -9 3 47.20 8.20 11 10 -4 13.00 20.80 11 -10 -4 -17.90 27.20 11 -10 -4 -1.30 14.10 11 10 -3 4.00 18.30 11 -10 -3 10.80 10.10 11 -10 -3 45.00 22.70 11 10 -2 87.89 18.30 11 -10 -2 98.59 23.80 11 10 -1 221.18 26.80 11 -10 -1 180.38 29.60 11 10 0 107.39 19.40 11 -10 0 107.99 23.90 11 10 1 63.89 17.30 -11 10 -1 70.99 22.70 11 -10 1 4.20 21.40 -11 10 -2 -27.70 21.00 11 10 2 21.50 17.40 11 -10 2 55.89 24.30 -11 10 -3 93.89 30.50 11 10 3 101.09 20.30 11 -10 3 91.89 13.10 11 11 -3 76.89 21.90 11 -11 -3 27.40 11.60 11 -11 -3 54.39 26.00 11 11 -2 4.60 16.40 11 -11 -2 1.90 20.80 11 -11 -2 10.20 5.50 11 11 -1 32.50 18.30 11 -11 -1 6.00 21.40 11 11 0 -9.00 16.70 11 -11 0 -2.30 20.30 -11 11 -1 95.89 26.00 11 11 1 35.10 17.70 11 -11 1 13.20 23.30 -11 11 -2 152.58 28.90 11 11 2 191.08 24.70 11 -11 2 242.38 36.50 -11 11 -3 40.10 28.20 11 11 3 10.60 19.50 11 -11 3 21.60 9.10 11 -11 3 23.30 9.80 11 12 -3 -20.80 19.10 11 -12 -3 -4.40 11.80 11 -12 -3 20.10 23.50 11 12 -2 67.39 19.60 11 -12 -2 42.20 9.00 11 -12 -2 79.79 25.20 11 -12 -2 48.40 9.40 11 12 -1 224.88 30.90 11 -12 -1 148.99 29.40 11 12 0 118.69 22.10 11 -12 0 127.99 24.40 11 12 1 16.70 18.00 -11 12 -1 16.80 23.30 11 -12 1 35.50 24.30 11 12 2 3.60 18.50 11 -12 2 -10.20 18.60 11 13 -2 45.40 19.20 11 -13 -2 38.10 11.10 11 -13 -2 30.20 10.20 11 -13 -2 129.89 29.00 11 13 -1 36.70 21.20 11 -13 -1 5.10 25.30 11 13 0 88.59 22.20 11 -13 0 101.49 26.20 -11 13 -1 71.79 28.50 11 13 1 -1.60 19.70 11 -13 1 18.70 26.80 -11 13 -2 40.00 26.80 11 -13 2 61.59 28.70 11 -14 -1 121.99 31.60 11 -14 -1 131.29 12.50 11 14 0 72.69 21.30 11 -14 0 90.69 30.50 -11 14 -1 3.10 28.40 11 -14 1 -53.79 27.10 12 0 -4 11.70 21.20 12 0 -4 1.30 14.30 12 0 -3 11.60 19.50 12 0 -3 -0.10 10.30 12 0 -3 5.80 9.90 12 0 -2 571.74 34.20 12 0 -2 558.44 15.80 12 0 -2 571.44 15.90 12 0 -1 12.30 15.70 12 0 0 -14.00 14.60 12 0 1 -1.20 14.20 -12 0 -2 79.69 19.10 12 0 2 36.60 19.00 12 0 3 -0.70 9.20 -12 0 -3 19.20 18.90 12 0 3 1.10 9.10 12 1 -4 22.50 15.20 12 1 -4 61.39 21.00 12 -1 -4 49.00 23.50 12 1 -3 104.49 17.00 12 1 -3 137.59 22.60 12 1 -3 139.29 23.10 12 -1 -3 77.69 15.10 12 -1 -3 129.79 25.30 12 1 -2 21.80 8.10 12 1 -2 10.30 16.30 12 -1 -2 59.49 17.50 12 1 -1 138.79 21.80 12 -1 -1 172.68 25.00 12 1 0 -1.10 13.40 12 -1 0 -13.90 15.10 12 1 1 120.39 20.10 12 -1 1 101.59 19.80 12 1 2 6.20 4.90 -12 1 -2 5.00 16.90 12 -1 2 -4.90 17.80 -12 1 -3 44.50 31.70 12 1 3 4.90 10.30 12 -1 3 2.50 7.00 12 -1 3 5.30 7.00 -12 1 -4 54.69 27.20 12 2 -4 -21.10 14.30 12 2 -4 -27.00 23.30 12 -2 -4 -10.00 13.30 12 -2 -4 -2.60 20.10 12 2 -3 -7.00 12.20 12 2 -3 1.50 17.60 12 -2 -3 -10.30 8.90 12 -2 -3 6.50 16.70 12 2 -2 184.58 22.70 12 2 -2 146.19 15.30 12 2 -2 133.29 15.20 12 -2 -2 178.48 28.20 12 2 -1 18.70 15.20 12 2 -1 1.80 5.50 12 -2 -1 -14.30 14.90 12 -2 0 84.19 20.80 12 2 1 7.30 3.30 12 -2 1 18.20 15.70 -12 2 -2 42.10 16.30 12 2 2 47.40 8.90 12 -2 2 67.89 18.40 -12 2 -3 50.59 19.80 12 2 3 30.60 11.80 12 -2 3 20.80 19.30 12 3 -4 -4.20 15.40 12 -3 -4 114.99 26.90 12 -3 -4 13.70 13.10 12 3 -3 4.70 12.30 12 -3 -3 -7.20 19.10 12 -3 -3 24.80 7.90 12 -3 -3 23.80 8.40 12 3 -2 -1.00 10.00 12 3 -2 -24.80 10.20 12 -3 -2 -30.20 17.70 12 3 -1 26.70 9.00 12 3 -1 25.10 8.50 12 -3 -1 23.60 18.10 12 3 0 25.40 7.10 12 -3 0 64.79 17.80 12 3 1 -1.00 7.30 -12 3 -1 26.30 15.90 12 -3 1 3.10 14.90 -12 3 -2 -24.40 19.70 12 3 2 0.60 9.40 12 3 2 -0.10 9.90 12 -3 2 34.10 20.70 12 3 3 0.30 11.90 -12 3 -3 25.90 18.80 12 -3 3 -6.50 18.90 12 4 -4 -16.70 16.10 12 -4 -4 12.60 12.80 12 -4 -4 40.80 22.90 12 4 -3 -2.20 13.40 12 -4 -3 -31.90 18.50 12 -4 -3 -3.30 6.90 12 -4 -3 11.10 6.80 12 4 -2 75.79 14.00 12 4 -2 100.39 21.20 12 -4 -2 153.08 30.20 12 4 -1 96.79 14.70 12 4 -1 117.39 16.50 12 -4 -1 72.29 19.20 12 4 0 44.60 10.10 12 4 0 37.40 9.00 12 4 1 86.59 13.70 -12 4 -1 126.29 24.20 12 4 1 58.69 11.70 12 -4 1 61.09 18.70 -12 4 -2 41.40 20.40 12 4 2 52.69 18.60 12 4 2 26.20 11.00 12 -4 2 60.69 19.60 12 4 3 145.49 21.70 12 -4 3 131.79 26.10 12 5 -4 9.60 17.00 12 -5 -4 11.30 12.90 12 -5 -4 61.29 24.90 12 5 -3 14.50 15.40 12 -5 -3 31.40 6.10 12 -5 -3 -18.50 21.20 12 -5 -3 17.00 5.40 12 5 -2 23.80 12.50 12 -5 -2 -6.80 17.70 12 5 -1 23.90 12.30 12 5 -1 -11.70 10.80 12 -5 -1 16.10 20.80 12 5 0 111.39 16.80 12 5 0 87.19 14.70 12 -5 0 106.99 20.20 -12 5 -1 108.89 22.40 12 5 1 94.99 17.50 12 5 1 92.29 16.30 12 -5 1 91.09 24.20 12 5 2 51.79 13.60 -12 5 -2 43.50 19.80 12 -5 2 30.20 19.90 12 5 3 10.60 13.50 -12 5 -3 21.40 22.00 12 -5 3 -16.90 20.10 12 6 -4 -9.20 16.80 12 -6 -4 -27.60 27.70 12 -6 -4 2.50 12.90 12 6 -3 -17.70 15.40 12 -6 -3 2.70 21.00 12 6 -2 19.30 14.40 12 -6 -2 49.30 20.50 12 6 -1 -14.80 11.80 12 -6 -1 -34.00 20.10 12 6 0 10.20 11.30 12 -6 0 44.10 18.80 -12 6 -1 67.89 20.70 12 6 1 38.80 13.10 12 -6 1 52.19 21.40 -12 6 -2 27.90 20.80 12 6 2 44.90 14.20 12 -6 2 64.99 23.60 12 6 3 14.70 16.60 -12 6 -3 99.39 26.10 12 -6 3 25.40 23.30 12 7 -3 -3.50 16.20 12 -7 -3 19.70 21.50 12 7 -2 -15.20 14.10 12 -7 -2 -22.40 19.30 12 7 -1 20.60 14.50 12 -7 -1 12.40 21.00 12 7 0 56.49 14.20 12 -7 0 67.09 23.40 12 7 1 16.70 13.30 -12 7 -1 58.09 21.50 12 -7 1 -3.00 19.00 -12 7 -2 -8.60 22.50 12 7 2 68.69 16.00 12 -7 2 40.00 21.80 -12 7 -3 19.00 28.60 12 7 3 63.69 17.70 12 -7 3 -27.80 25.90 12 8 -3 -23.90 15.90 12 -8 -3 26.50 27.40 12 8 -2 44.80 15.50 12 -8 -2 42.80 21.70 12 8 -1 54.99 16.30 12 -8 -1 27.70 20.30 12 8 0 6.50 14.00 12 -8 0 20.10 21.30 12 8 1 116.29 21.50 -12 8 -1 90.09 22.80 12 -8 1 57.79 23.00 12 8 2 18.50 14.90 -12 8 -2 -11.20 22.60 12 -8 2 35.90 23.30 12 9 -3 70.69 21.60 12 -9 -3 85.59 27.10 12 -9 -2 -21.70 22.60 12 9 -1 51.69 15.80 12 -9 -1 94.39 25.10 12 9 0 136.89 22.60 12 -9 0 110.79 26.10 -12 9 -1 42.50 21.30 12 9 1 4.00 15.20 12 -9 1 -32.70 21.40 -12 9 -2 -8.30 23.10 12 9 2 -38.90 16.10 12 -9 2 2.50 24.10 12 10 -2 11.90 19.70 12 -10 -2 41.10 25.50 12 10 -1 162.88 27.90 12 -10 -1 145.59 28.60 12 10 0 -22.80 15.60 12 -10 0 6.10 22.30 12 10 1 23.00 15.80 -12 10 -1 18.30 24.90 12 -10 1 -12.90 24.50 12 10 2 -17.40 16.10 12 -10 2 19.80 29.70 12 11 -2 -20.60 21.40 12 -11 -2 -7.20 25.10 12 11 -1 34.70 18.90 12 -11 -1 0.20 24.30 12 11 0 71.89 22.10 12 -11 0 72.29 27.60 -12 11 -1 12.70 24.90 12 11 1 4.80 18.80 12 -11 1 -14.80 26.20 13 0 -3 -6.20 9.90 13 0 -3 11.70 10.20 13 1 -3 11.50 11.40 13 -1 -3 17.80 8.20 13 -1 -3 77.29 21.90 13 -1 -3 26.10 7.10 13 -1 -2 -9.70 17.30 13 -1 -1 19.50 18.80 13 -1 0 -8.50 18.60 13 2 -3 5.30 13.10 13 -2 -3 -28.20 24.70 13 2 -2 20.20 8.40 13 2 -2 24.70 8.40 13 -2 -2 27.80 22.40 13 -2 -1 9.30 21.10 13 -2 0 17.00 19.70 -13 2 -2 -9.00 22.90 13 3 -3 28.40 14.10 13 -3 -3 -13.80 23.80 13 3 -2 40.60 11.10 13 3 -2 60.49 11.40 13 -3 -2 46.00 24.20 13 3 -1 82.09 9.40 13 3 -1 105.99 10.00 13 -3 -1 102.99 22.50 13 -3 0 148.79 26.00 13 -3 1 -31.20 20.10 13 3 2 114.09 14.40 13 3 2 90.49 13.60 -13 3 -2 121.29 26.10 13 -3 2 97.09 26.70 13 4 -3 13.80 15.30 13 -4 -3 -48.20 25.10 13 4 -2 62.89 13.80 13 -4 -2 97.89 26.40 13 4 -1 -2.50 9.70 13 4 -1 -6.70 9.20 13 -4 -1 -17.60 21.50 13 4 0 26.30 8.60 13 -4 0 34.90 21.10 13 4 1 198.58 15.20 13 4 1 197.58 15.10 13 -4 1 235.38 30.60 13 4 2 36.50 12.10 -13 4 -2 39.10 25.10 13 -4 2 21.30 22.70 13 5 -2 91.99 15.20 13 5 -1 44.30 12.40 13 -5 -1 63.09 21.40 13 5 0 49.70 10.90 13 5 0 87.69 18.30 13 -5 0 -0.80 21.20 13 5 1 29.80 11.70 -13 5 -2 36.00 24.30 13 5 2 40.30 13.40 13 -5 2 -13.30 23.10 13 6 -2 7.30 16.10 13 -6 -2 65.89 23.80 13 6 -1 27.80 13.50 13 -6 -1 24.70 22.40 13 6 0 36.40 12.10 13 -6 0 66.49 24.00 13 6 1 240.28 20.70 13 -6 1 210.38 37.70 13 7 -2 28.60 17.60 13 -7 -2 68.89 28.90 13 7 -1 31.00 15.70 13 -7 -1 12.70 23.70 13 7 0 202.38 22.40 13 -7 0 175.78 31.80 13 -7 1 8.30 23.10 13 8 -1 -22.50 15.90 13 -8 -1 20.50 23.80 13 8 0 9.70 15.40 13 -8 0 59.39 25.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ) _shelx_hkl_checksum 86095 ; _shelx_hkl_checksum 74162 _shelx_res_file ; TITL ZDCZ3-14_a.res in P2(1)/c ef3023_attached1.res created by SHELXL-2018/3 at 11:36:12 on 17-Oct-2021 CELL 0.71073 11.0241 18.8267 6.8810 90.000 92.816 90.000 ZERR 4.000 0.0014 0.0026 0.0011 0.000 0.004 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H N O Mn Cl UNIT 44 44 24 16 4 4 L.S. 5 ACTA BOND $H FMAP 2 PLAN 5 CONF SIZE 0.35 0.33 0.32 HTAB O3 O2 EQIV $5 -x, -y+1, -z HTAB O3 Cl1_$5 EQIV $4 -x, y+1/2, -z+1/2 HTAB O3 N5_$4 HTAB O4 O2 EQIV $2 -x+1, -y+1, -z+1 HTAB O4 O1_$2 EQIV $6 x+1, y, z HTAB C1 Cl1_$6 EQIV $7 -x+1, y-1/2, -z+1/2 HTAB C7 O4_$7 EQIV $8 x, -y+1/2, z-1/2 HTAB C10 O1_$8 DFIX 0.82 0.002 O3 H3A O3 H3B O4 H4A O4 H4B DFIX 1.32 0.01 H3A H3B H4A H4B TEMP 23.000 WGHT 0.029600 1.953000 FVAR 0.43976 MN1 5 0.142532 0.531337 0.366741 11.00000 0.01712 0.01756 = 0.03144 0.00284 -0.00333 0.00132 CL1 6 -0.039017 0.448025 0.302832 11.00000 0.02790 0.03079 = 0.03233 -0.00190 -0.00093 -0.00784 N1 3 0.718808 0.386689 0.534123 11.00000 0.01764 0.02159 = 0.04643 -0.00471 -0.00224 -0.00096 N2 3 0.650577 0.291520 0.365885 11.00000 0.02243 0.03068 = 0.06123 -0.01556 0.01328 -0.00344 N3 3 0.558967 0.323060 0.460839 11.00000 0.01484 0.02104 = 0.03058 -0.00394 -0.00004 0.00063 N4 3 0.103029 0.193500 0.376104 11.00000 0.01867 0.01924 = 0.02834 -0.00579 0.00197 -0.00300 N5 3 -0.040042 0.121004 0.277005 11.00000 0.01748 0.02056 = 0.03407 -0.00590 0.00079 -0.00270 N6 3 -0.001020 0.222448 0.440335 11.00000 0.02175 0.02962 = 0.05059 -0.01456 0.00949 -0.00373 O1 4 0.251549 0.446553 0.480090 11.00000 0.02679 0.02101 = 0.03567 -0.00018 0.00154 0.00692 O2 4 0.412017 0.441834 0.294890 11.00000 0.02779 0.03658 = 0.06407 0.01916 0.01179 -0.00217 O3 4 0.207635 0.514904 0.076768 11.00000 0.04191 0.09677 = 0.03168 0.00351 -0.00041 0.03058 AFIX 3 H3A 2 0.275665 0.507914 0.037664 11.00000 -1.50000 H3B 2 0.164403 0.527945 -0.016820 11.00000 -1.50000 AFIX 0 O4 4 0.608020 0.513576 0.166423 11.00000 0.05484 0.08844 = 0.05797 0.00582 0.00776 -0.02429 AFIX 3 H4A 2 0.556576 0.482439 0.175947 11.00000 -1.50000 H4B 2 0.648887 0.514243 0.269332 11.00000 -1.50000 AFIX 0 C1 1 0.743282 0.332001 0.414735 11.00000 0.01856 0.03027 = 0.07099 -0.01092 0.01049 -0.00112 AFIX 43 H1 2 0.820468 0.323835 0.370685 11.00000 -1.20000 AFIX 0 C2 1 0.601926 0.379021 0.560205 11.00000 0.02030 0.02132 = 0.03302 -0.00493 -0.00389 0.00286 AFIX 43 H2 2 0.556169 0.408416 0.636835 11.00000 -1.20000 AFIX 0 C3 1 0.439874 0.292756 0.444668 11.00000 0.01702 0.02365 = 0.01947 -0.00107 -0.00227 -0.00274 C4 1 0.336496 0.334522 0.421303 11.00000 0.02219 0.01914 = 0.01588 -0.00088 -0.00086 -0.00114 C5 1 0.224171 0.300493 0.402266 11.00000 0.01817 0.01945 = 0.02267 -0.00262 0.00147 0.00036 AFIX 43 H5 2 0.153326 0.327203 0.388040 11.00000 -1.20000 AFIX 0 C6 1 0.217897 0.227597 0.404471 11.00000 0.01848 0.02236 = 0.01905 -0.00301 -0.00029 -0.00439 C7 1 0.321072 0.186447 0.431441 11.00000 0.02652 0.01564 = 0.02883 -0.00313 -0.00367 -0.00190 AFIX 43 H7 2 0.315399 0.137182 0.434979 11.00000 -1.20000 AFIX 0 C8 1 0.432526 0.219397 0.453033 11.00000 0.02173 0.02150 = 0.02715 -0.00285 -0.00383 0.00367 AFIX 43 H8 2 0.502688 0.192420 0.473186 11.00000 -1.20000 AFIX 0 C9 1 0.335700 0.414493 0.395777 11.00000 0.01855 0.02395 = 0.02730 0.00416 -0.00713 -0.00151 C10 1 0.077674 0.133835 0.279335 11.00000 0.02214 0.02055 = 0.02716 -0.00547 0.00250 0.00001 AFIX 43 H10 2 0.134601 0.105279 0.221651 11.00000 -1.20000 AFIX 0 C11 1 -0.083263 0.176964 0.377248 11.00000 0.02008 0.02956 = 0.04914 -0.01123 0.00807 -0.00209 AFIX 43 H11 2 -0.165287 0.182470 0.399297 11.00000 -1.20000 AFIX 0 HKLF 4 REM ZDCZ3-14_a.res in P2(1)/c REM wR2 = 0.0942, GooF = S = 1.024, Restrained GooF = 1.023 for all data REM R1 = 0.0484 for 2057 Fo > 4sig(Fo) and 0.0936 for all 3004 data REM 208 parameters refined using 6 restraints END WGHT 0.0296 1.9528 REM Highest difference peak 0.438, deepest hole -0.434, 1-sigma level 0.088 Q1 1 0.5739 0.4426 0.0141 11.00000 0.05 0.44 Q2 1 0.3382 0.3683 0.4080 11.00000 0.05 0.36 Q3 1 0.2979 0.3134 0.3667 11.00000 0.05 0.36 Q4 1 0.3868 0.3169 0.4543 11.00000 0.05 0.33 Q5 1 0.1742 0.2132 0.4245 11.00000 0.05 0.33 ; _shelx_res_checksum 11528 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mn Mn1 0.14253(4) 0.53134(3) 0.36674(8) 0.02219(16) Uani d 1 . . Cl Cl1 -0.03902(7) 0.44803(5) 0.30283(13) 0.0304(2) Uani d 1 . . N N1 0.7188(2) 0.38669(14) 0.5341(4) 0.0287(7) Uani d 1 . . N N2 0.6506(3) 0.29152(16) 0.3659(5) 0.0377(8) Uani d 1 . . N N3 0.5590(2) 0.32306(14) 0.4608(4) 0.0222(6) Uani d 1 . . N N4 0.1030(2) 0.19350(14) 0.3761(4) 0.0221(6) Uani d 1 . . N N5 -0.0400(2) 0.12100(14) 0.2770(4) 0.0241(7) Uani d 1 . . N N6 -0.0010(2) 0.22245(15) 0.4403(5) 0.0337(8) Uani d 1 . . O O1 0.2515(2) 0.44655(12) 0.4801(3) 0.0278(6) Uani d 1 . . O O2 0.4120(2) 0.44183(13) 0.2949(4) 0.0425(7) Uani d 1 . . O O3 0.2076(2) 0.51490(16) 0.0768(4) 0.0569(9) Uani d 1 . . H H3A 0.275665 0.507914 0.037664 0.085 Uiso d 1 . . H H3B 0.164403 0.527945 -0.016820 0.085 Uiso d 1 . . O O4 0.6080(3) 0.51358(18) 0.1664(4) 0.0669(10) Uani d 1 . . H H4A 0.556576 0.482439 0.175947 0.100 Uiso d 1 . . H H4B 0.648887 0.514243 0.269332 0.100 Uiso d 1 . . C C1 0.7433(3) 0.33200(19) 0.4147(6) 0.0397(10) Uani d 1 . . H H1 0.820468 0.323835 0.370685 0.048 Uiso calc 1 . . C C2 0.6019(3) 0.37902(17) 0.5602(5) 0.0250(8) Uani d 1 . . H H2 0.556169 0.408416 0.636835 0.030 Uiso calc 1 . . C C3 0.4399(3) 0.29276(17) 0.4447(5) 0.0202(7) Uani d 1 . . C C4 0.3365(3) 0.33452(16) 0.4213(5) 0.0191(7) Uani d 1 . . C C5 0.2242(3) 0.30049(17) 0.4023(5) 0.0201(7) Uani d 1 . . H H5 0.153326 0.327203 0.388040 0.024 Uiso calc 1 . . C C6 0.2179(3) 0.22760(17) 0.4045(5) 0.0200(7) Uani d 1 . . C C7 0.3211(3) 0.18645(17) 0.4314(5) 0.0238(8) Uani d 1 . . H H7 0.315399 0.137182 0.434979 0.029 Uiso calc 1 . . C C8 0.4325(3) 0.21940(17) 0.4530(5) 0.0236(8) Uani d 1 . . H H8 0.502688 0.192420 0.473186 0.028 Uiso calc 1 . . C C9 0.3357(3) 0.41449(18) 0.3958(5) 0.0235(8) Uani d 1 . . C C10 0.0777(3) 0.13384(17) 0.2793(5) 0.0232(8) Uani d 1 . . H H10 0.134601 0.105279 0.221651 0.028 Uiso calc 1 . . C C11 -0.0833(3) 0.17696(19) 0.3772(6) 0.0327(9) Uani d 1 . . H H11 -0.165287 0.182470 0.399297 0.039 Uiso calc 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mn1 0.0171(3) 0.0176(3) 0.0314(3) 0.0013(2) -0.0033(2) 0.0028(2) Cl1 0.0279(5) 0.0308(5) 0.0323(5) -0.0078(4) -0.0009(4) -0.0019(4) N1 0.0176(15) 0.0216(16) 0.046(2) -0.0010(12) -0.0022(13) -0.0047(15) N2 0.0224(15) 0.0307(17) 0.061(2) -0.0034(14) 0.0133(15) -0.0156(17) N3 0.0148(14) 0.0210(15) 0.0306(17) 0.0006(12) 0.0000(12) -0.0039(13) N4 0.0187(14) 0.0192(15) 0.0283(17) -0.0030(12) 0.0020(12) -0.0058(13) N5 0.0175(14) 0.0206(16) 0.0341(18) -0.0027(12) 0.0008(12) -0.0059(13) N6 0.0217(15) 0.0296(17) 0.051(2) -0.0037(13) 0.0095(14) -0.0146(15) O1 0.0268(13) 0.0210(13) 0.0357(15) 0.0069(10) 0.0015(11) -0.0002(11) O2 0.0278(13) 0.0366(16) 0.064(2) -0.0022(12) 0.0118(13) 0.0192(14) O3 0.0419(16) 0.097(3) 0.0317(17) 0.0306(16) -0.0004(13) 0.0035(16) O4 0.0548(19) 0.088(3) 0.058(2) -0.0243(18) 0.0078(16) 0.0058(19) C1 0.0186(19) 0.030(2) 0.071(3) -0.0011(16) 0.0105(18) -0.011(2) C2 0.0203(17) 0.0213(19) 0.033(2) 0.0029(15) -0.0039(15) -0.0049(16) C3 0.0170(16) 0.0236(19) 0.0195(19) -0.0027(14) -0.0023(14) -0.0011(15) C4 0.0222(17) 0.0191(17) 0.0159(18) -0.0011(14) -0.0009(14) -0.0009(14) C5 0.0182(16) 0.0195(18) 0.0227(19) 0.0004(13) 0.0015(14) -0.0026(15) C6 0.0185(16) 0.0224(19) 0.0191(18) -0.0044(14) -0.0003(14) -0.0030(15) C7 0.0265(18) 0.0156(17) 0.029(2) -0.0019(15) -0.0037(15) -0.0031(15) C8 0.0217(17) 0.0215(19) 0.027(2) 0.0037(14) -0.0038(15) -0.0028(16) C9 0.0186(17) 0.0239(19) 0.027(2) -0.0015(15) -0.0071(15) 0.0042(16) C10 0.0221(18) 0.0205(19) 0.027(2) 0.0000(14) 0.0025(15) -0.0055(16) C11 0.0201(18) 0.030(2) 0.049(3) -0.0021(16) 0.0081(17) -0.0112(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Mn1 O3 . . 91.36(10) yes O1 Mn1 N5 . 2 174.33(10) yes O3 Mn1 N5 . 2 83.33(10) yes O1 Mn1 N1 . 3_666 92.31(9) yes O3 Mn1 N1 . 3_666 97.21(11) yes N5 Mn1 N1 2 3_666 86.41(10) yes O1 Mn1 Cl1 . . 91.50(7) yes O3 Mn1 Cl1 . . 92.61(8) yes N5 Mn1 Cl1 2 . 90.73(7) yes N1 Mn1 Cl1 3_666 . 169.37(8) yes O1 Mn1 Cl1 . 3_566 93.18(7) yes O3 Mn1 Cl1 . 3_566 173.44(7) yes N5 Mn1 Cl1 2 3_566 92.28(8) yes N1 Mn1 Cl1 3_666 3_566 87.35(8) yes Cl1 Mn1 Cl1 . 3_566 82.53(3) yes Mn1 Cl1 Mn1 . 3_566 97.46(3) yes C2 N1 C1 . . 103.0(3) ? C2 N1 Mn1 . 3_666 133.4(2) ? C1 N1 Mn1 . 3_666 123.5(2) ? C1 N2 N3 . . 102.2(3) ? C2 N3 N2 . . 109.7(3) ? C2 N3 C3 . . 131.1(3) ? N2 N3 C3 . . 119.1(3) ? C10 N4 N6 . . 109.9(2) ? C10 N4 C6 . . 127.8(3) ? N6 N4 C6 . . 122.1(3) ? C10 N5 C11 . . 102.8(3) ? C10 N5 Mn1 . 2_545 128.3(2) ? C11 N5 Mn1 . 2_545 128.9(2) ? C11 N6 N4 . . 102.2(3) ? C9 O1 Mn1 . . 127.0(2) ? Mn1 O3 H3A . . 132.2 ? Mn1 O3 H3B . . 118.2 ? H3A O3 H3B . . 107.2 ? H4A O4 H4B . . 107.1 ? N2 C1 N1 . . 115.1(3) ? N2 C1 H1 . . 122.5 ? N1 C1 H1 . . 122.5 ? N1 C2 N3 . . 110.0(3) ? N1 C2 H2 . . 125.0 ? N3 C2 H2 . . 125.0 ? C8 C3 C4 . . 121.4(3) ? C8 C3 N3 . . 116.7(3) ? C4 C3 N3 . . 121.9(3) ? C3 C4 C5 . . 118.1(3) ? C3 C4 C9 . . 125.2(3) ? C5 C4 C9 . . 116.4(3) ? C6 C5 C4 . . 120.2(3) ? C6 C5 H5 . . 119.9 ? C4 C5 H5 . . 119.9 ? C5 C6 C7 . . 121.3(3) ? C5 C6 N4 . . 119.6(3) ? C7 C6 N4 . . 119.1(3) ? C8 C7 C6 . . 119.1(3) ? C8 C7 H7 . . 120.5 ? C6 C7 H7 . . 120.5 ? C7 C8 C3 . . 119.9(3) ? C7 C8 H8 . . 120.1 ? C3 C8 H8 . . 120.1 ? O2 C9 O1 . . 126.4(3) ? O2 C9 C4 . . 118.7(3) ? O1 C9 C4 . . 114.8(3) ? N5 C10 N4 . . 110.1(3) ? N5 C10 H10 . . 125.0 ? N4 C10 H10 . . 125.0 ? N6 C11 N5 . . 115.0(3) ? N6 C11 H11 . . 122.5 ? N5 C11 H11 . . 122.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mn1 O1 . 2.123(2) yes Mn1 O3 . 2.175(3) yes Mn1 N5 2 2.235(3) yes Mn1 N1 3_666 2.254(3) yes Mn1 Cl1 . 2.5637(10) yes Mn1 Cl1 3_566 2.6225(11) yes N1 C2 . 1.318(4) ? N1 C1 . 1.353(4) ? N2 C1 . 1.306(4) ? N2 N3 . 1.365(4) ? N3 C2 . 1.330(4) ? N3 C3 . 1.431(4) ? N4 C10 . 1.329(4) ? N4 N6 . 1.363(4) ? N4 C6 . 1.425(4) ? N5 C10 . 1.319(4) ? N5 C11 . 1.358(4) ? N6 C11 . 1.306(4) ? O1 C9 . 1.271(4) ? O2 C9 . 1.230(4) ? O3 H3A . 0.8198 ? O3 H3B . 0.8197 ? O4 H4A . 0.8205 ? O4 H4B . 0.8205 ? C1 H1 . 0.9300 ? C2 H2 . 0.9300 ? C3 C8 . 1.385(5) ? C3 C4 . 1.387(4) ? C4 C5 . 1.395(4) ? C4 C9 . 1.516(4) ? C5 C6 . 1.374(4) ? C5 H5 . 0.9300 ? C6 C7 . 1.381(4) ? C7 C8 . 1.378(4) ? C7 H7 . 0.9300 ? C8 H8 . 0.9300 ? C10 H10 . 0.9300 ? C11 H11 . 0.9300 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O3 H3A O2 . 0.82 2.58 2.982(4) 111.3 yes O3 H3B Cl1 3_565 0.82 2.39 3.208(3) 173.3 yes O3 H3B N5 2 0.82 2.81 2.932(4) 90.4 yes O4 H4A O2 . 0.82 1.98 2.732(4) 151.9 yes O4 H4B O1 3_666 0.82 2.13 2.917(4) 160.6 yes C1 H1 Cl1 1_655 0.93 2.86 3.362(4) 115.5 yes C7 H7 O4 2_645 0.93 2.58 3.422(5) 150.2 yes C10 H10 O1 4_565 0.93 2.36 3.255(4) 160.3 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C1 N2 N3 C2 . . . . -0.6(4) ? C1 N2 N3 C3 . . . . -179.2(3) ? C10 N4 N6 C11 . . . . 0.3(4) ? C6 N4 N6 C11 . . . . 177.0(3) ? N3 N2 C1 N1 . . . . 0.4(4) ? C2 N1 C1 N2 . . . . 0.0(5) ? Mn1 N1 C1 N2 3_666 . . . -177.1(3) ? C1 N1 C2 N3 . . . . -0.3(4) ? Mn1 N1 C2 N3 3_666 . . . 176.4(2) ? N2 N3 C2 N1 . . . . 0.6(4) ? C3 N3 C2 N1 . . . . 179.0(3) ? C2 N3 C3 C8 . . . . -137.1(4) ? N2 N3 C3 C8 . . . . 41.2(4) ? C2 N3 C3 C4 . . . . 43.1(5) ? N2 N3 C3 C4 . . . . -138.6(3) ? C8 C3 C4 C5 . . . . -1.3(5) ? N3 C3 C4 C5 . . . . 178.6(3) ? C8 C3 C4 C9 . . . . -175.3(3) ? N3 C3 C4 C9 . . . . 4.6(5) ? C3 C4 C5 C6 . . . . -0.8(5) ? C9 C4 C5 C6 . . . . 173.7(3) ? C4 C5 C6 C7 . . . . 2.1(5) ? C4 C5 C6 N4 . . . . -177.2(3) ? C10 N4 C6 C5 . . . . 142.6(3) ? N6 N4 C6 C5 . . . . -33.5(5) ? C10 N4 C6 C7 . . . . -36.7(5) ? N6 N4 C6 C7 . . . . 147.3(3) ? C5 C6 C7 C8 . . . . -1.2(5) ? N4 C6 C7 C8 . . . . 178.1(3) ? C6 C7 C8 C3 . . . . -0.9(5) ? C4 C3 C8 C7 . . . . 2.2(5) ? N3 C3 C8 C7 . . . . -177.7(3) ? Mn1 O1 C9 O2 . . . . 40.4(5) ? Mn1 O1 C9 C4 . . . . -137.8(2) ? C3 C4 C9 O2 . . . . 39.2(5) ? C5 C4 C9 O2 . . . . -134.9(3) ? C3 C4 C9 O1 . . . . -142.5(3) ? C5 C4 C9 O1 . . . . 43.4(4) ? C11 N5 C10 N4 . . . . 0.4(4) ? Mn1 N5 C10 N4 2_545 . . . 178.3(2) ? N6 N4 C10 N5 . . . . -0.5(4) ? C6 N4 C10 N5 . . . . -176.9(3) ? N4 N6 C11 N5 . . . . -0.1(4) ? C10 N5 C11 N6 . . . . -0.2(4) ? Mn1 N5 C11 N6 2_545 . . . -178.1(2) ? _cod_database_fobs_code 2022509